REMARK Name = BDB008065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.370 0.494 -0.547 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.664 1.560 -0.204 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.074 1.546 -0.533 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -2.640 2.715 -0.028 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -4.001 3.029 -0.152 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -4.816 2.113 -0.820 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.295 0.937 -1.343 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -6.495 2.452 -0.996 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -1.631 3.427 0.559 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -1.743 4.330 1.003 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -2.931 0.646 -1.206 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -0.439 2.741 0.518 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 0.717 3.316 1.158 0.00 0.00 +0.354 C ATOM 14 O LIG 1 0.799 4.443 1.619 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 1.743 2.456 1.250 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 2.455 2.972 1.684 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -0.873 -1.278 0.677 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -1.298 -0.487 1.146 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -0.098 -0.990 -0.440 0.00 0.00 +0.239 C ATOM 20 O LIG 1 0.296 -1.867 -1.210 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -2.384 -3.092 -0.084 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -1.415 -2.606 1.005 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -2.192 -2.483 2.329 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -0.288 -3.632 1.207 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 1.058 0.812 -1.813 0.00 0.00 -0.284 N ATOM 26 C LIG 1 0.411 0.699 -3.025 0.00 0.00 +0.329 C ATOM 27 O LIG 1 -0.731 0.310 -3.217 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 2.418 1.337 -1.770 0.00 0.00 +0.146 C BRANCH 28 29 ATOM 29 C LIG 1 3.430 0.388 -1.184 0.00 0.00 +0.008 A ATOM 30 C LIG 1 4.385 0.858 -0.277 0.00 0.00 +0.163 A ATOM 31 F LIG 1 4.381 2.149 0.090 0.00 0.00 -0.202 F ATOM 32 C LIG 1 5.341 0.001 0.261 0.00 0.00 +0.159 A ATOM 33 F LIG 1 6.240 0.467 1.139 0.00 0.00 -0.202 F ATOM 34 C LIG 1 5.373 -1.340 -0.101 0.00 0.00 +0.041 A ATOM 35 C LIG 1 4.439 -1.824 -1.015 0.00 0.00 +0.003 A ATOM 36 C LIG 1 3.478 -0.965 -1.559 0.00 0.00 +0.008 A ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 8